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Modeling of heterogeneous catalysts based on silica and zeolites by the hybrid quantum chemical embedded cluster method

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Abstract

The review is dedicated to the elaboration and application of hybrid quantum mechani-cal/molecular mechanical methods for heterogeneous catalytic systems, including single atoms and clusters of transition metals immobilized on covalent oxide supports. The following issues are considered: (1) elaboration of the hybrid covEPE method for modeling of covalent sys-tems of the zeolite and silicate types, (2) computations of the properties of atoms and small titanium, rhodium, iridium, and gold clusters localized in cavities or embedded in the zeolite framework, and (3) computations of small silver and tantalum clusters anchored at the dehydr-oxylated and hydroxylated silica surfaces. The calculations were performed by the density functional theory (DFT) with the Becke—Perdew (BP) exchange-correlation potential.

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Authors and Affiliations

  1. Institute of Chemistry and Chemical Technology, Siberian Branch of the Russian Academy of Sciences, 50/24 Akademgorodok, 660036, Krasnoyarsk, Russian Federation

    E. A. Ivanova-Shor, A. M. Shor, S. S. Laletina & V. A. Nasluzov

  2. Tezpur University, 784028, Tezpur, India

    R. Ch. Deka

Authors
  1. E. A. Ivanova-Shor
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  2. A. M. Shor
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  3. S. S. Laletina
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  4. R. Ch. Deka
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  5. V. A. Nasluzov
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Correspondence to E. A. Ivanova-Shor.

Additional information

According to the materials of the V All-Russia Scientific Youth School-Conference "Chemistry under the Sigma Sign: Studies, Innovations, Technologies" (May 15—20, 2016, Omsk, Rus-sian Federation).

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 5, pp. 0759—0768, May, 2017.

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Ivanova-Shor, E.A., Shor, A.M., Laletina, S.S. et al. Modeling of heterogeneous catalysts based on silica and zeolites by the hybrid quantum chemical embedded cluster method. Russ Chem Bull 66, 759–768 (2017). https://doi.org/10.1007/s11172-017-1808-6

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  • DOI: https://doi.org/10.1007/s11172-017-1808-6

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